CID 39947

51234-41-4

Structural Information

Molecular Formula
C18H16ClNO3
SMILES
CCOC(=O)C(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H16ClNO3/c1-3-22-18(21)11(2)13-6-9-16-15(10-13)20-17(23-16)12-4-7-14(19)8-5-12/h4-11H,3H2,1-2H3
InChIKey
MUAYIAAIKPJCDG-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

329.08188 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08916 173.4
[M+Na]+ 352.07110 189.5
[M+NH4]+ 347.11570 181.6
[M+K]+ 368.04504 183.7
[M-H]- 328.07460 178.4
[M+Na-2H]- 350.05655 180.7
[M]+ 329.08133 177.6
[M]- 329.08243 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe